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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB012164 (Levoglutamide)
738 -OEChem-10171918383D 20 19 0 1 0 0 0 0 0999 V2000 -1.8849 -1.5237 0.9234 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6131 -0.6801 -1.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8835 0.1297 1.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6676 1.8080 -0.5058 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1776 -0.5963 -1.1318 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1264 0.6331 0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 0.7687 0.4835 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9683 0.1008 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0327 -0.5217 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 -0.1186 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 1.6059 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 -0.0353 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8794 1.0630 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5672 -0.8589 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 0.8010 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6746 1.8949 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 1.5469 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 -0.7872 -2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -0.7770 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 -2.3589 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 738 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 22 51 9 50 56 57 45 8 35 36 37 31 44 62 10 55 58 49 54 53 14 11 59 13 52 61 30 46 60 18 1 41 43 32 3 21 20 19 7 16 33 27 38 40 39 29 48 6 26 25 4 23 24 34 42 5 15 17 2 47 28 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.65 10 0.57 16 0.36 17 0.36 18 0.37 19 0.37 2 -0.57 20 0.5 3 -0.57 4 -0.99 5 -0.8 7 0.33 8 0.06 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 3 1 2 9 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 000002E200000016 > <PUBCHEM_MMFF94_ENERGY> 9.9685 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.58 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 17846206782948900728 12716758 59 18267302032363278368 12897270 3 18187086182380033726 12932741 1 18060135393285197872 12932764 1 18336832991946754656 15310529 11 15719113578006943755 20201158 50 18201996642305476014 20653085 51 14851874825381087287 20711985 344 18339358565681616169 21061003 4 17632584876359391440 29004967 10 17418094329898394560 3248919 1 17967813829990893902 369184 2 16630527319207707649 8030462 33 17821730516043257872 > <PUBCHEM_SHAPE_MULTIPOLES> 178.23 4.73 1.27 1.06 2.77 0.18 0.02 -1.16 -0.62 -0.91 -0.04 0.08 -0.11 0.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 337.562 > <PUBCHEM_SHAPE_VOLUME> 109.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012164 (Levoglutamide)